Structure of PDB 8ohf Chain B Binding Site BS01

Receptor Information
>8ohf Chain B (length=151) Species: 224308 (Bacillus subtilis subsp. subtilis str. 168) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TPVEEAQQKTIEAITKAINYMAKRRIGALLTIERDTGMGDYIETGIPLNA
KVSSELLINIFIPNTPLHDGAVIMKNNEIAAAACYLPLSESPFISKELGT
RHRAAVGISEVTDSLTIIVSEETGGVSVAKNGDLHRELTEEALKEMLEAE
F
Ligand information
Ligand IDRB7
InChIInChI=1S/C11H16BrNO2S/c1-9-7-10(3-4-11(9)12)8-13-5-6-16(2,14)15/h3-4,7,13H,5-6,8H2,1-2H3
InChIKeyODRAFWBQWMPBEH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(ccc1Br)CNCCS(=O)(=O)C
CACTVS 3.385Cc1cc(CNCC[S](C)(=O)=O)ccc1Br
ACDLabs 12.01c1cc(Br)c(cc1CNCCS(C)(=O)=O)C
FormulaC11 H16 Br N O2 S
NameN-[(4-bromo-3-methylphenyl)methyl]-2-(methylsulfonyl)ethan-1-amine
ChEMBL
DrugBank
ZINCZINC000073852589
PDB chain8ohf Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB8ohf PanDDA analysis group deposition -- CdaA in complex with fragment F2X-Entry F04
Resolution1.22 Å
Binding residue
(original residue number in PDB)		N121 A124 G226 V228 T241 E242 L245
Binding residue
(residue number reindexed from 1)		N19 A22 G124 V126 T139 E140 L143
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.7.85: diadenylate cyclase.
Gene Ontology
Molecular Function
GO:0004016 adenylate cyclase activity
Biological Process
GO:0006171 cAMP biosynthetic process

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8ohf, PDBe:8ohf, PDBj:8ohf
PDBsum8ohf
PubMed
UniProtQ45589|CDAA_BACSU Cyclic di-AMP synthase CdaA (Gene Name=cdaA)

[Back to BioLiP]